[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamic acid

C12H13F3N4O4 — CID 155093279

IUPAC[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CC[C@@H](C(=O)Nc2cnc(C(F)(F)F)cn2)OC1
InChIInChI=1S/C12H13F3N4O4/c13-12(14,15)8-3-17-9(4-16-8)19-10(20)7-2-1-6(5-23-7)18-11(21)22/h3-4,6-7,18H,1-2,5H2,(H,21,22)(H,17,19,20)/t6-,7+/m1/s1
InChIKeyGSFPOFJYBAONIP-RQJHMYQMSA-N
MW334.25 g/mol
LogP1.25
Rot. Bonds3

About [(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamic acid

[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamic acid (PubChem CID 155093279) has the molecular formula C12H13F3N4O4 and a molecular weight of 334.25 g/mol. Its IUPAC name is [(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamic acid
PubChem CID155093279
Molecular FormulaC12H13F3N4O4
Molecular Weight334.25 g/mol
Exact Mass334.09
IUPAC Name[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CC[C@@H](C(=O)Nc2cnc(C(F)(F)F)cn2)OC1
InChIInChI=1S/C12H13F3N4O4/c13-12(14,15)8-3-17-9(4-16-8)19-10(20)7-2-1-6(5-23-7)18-11(21)22/h3-4,6-7,18H,1-2,5H2,(H,21,22)(H,17,19,20)/t6-,7+/m1/s1
InChIKeyGSFPOFJYBAONIP-RQJHMYQMSA-N
XLogP1.25
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamic acid?
The IUPAC name of [(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamic acid (CID 155093279) is [(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamic acid.
What is the SMILES notation for [(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamic acid?
The canonical SMILES for [(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamic acid is O=C(O)N[C@@H]1CC[C@@H](C(=O)Nc2cnc(C(F)(F)F)cn2)OC1.
What is the InChIKey of [(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamic acid?
The InChIKey is GSFPOFJYBAONIP-RQJHMYQMSA-N. The full InChI is InChI=1S/C12H13F3N4O4/c13-12(14,15)8-3-17-9(4-16-8)19-10(20)7-2-1-6(5-23-7)18-11(21)22/h3-4,6-7,18H,1-2,5H2,(H,21,22)(H,17,19,20)/t6-,7+/m1/s1.
What are the key properties of [(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamic acid?
[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamic acid has a molecular weight of 334.25 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamic acid is sourced from PubChem (CID 155093279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).